Basic Energy Sciences Update

Hydrogen and Fuel Cell Technical Advisory CommitteeApril 21, 2015

Harriet KungDirector, Basic Energy Sciences

Office of Science, U.S. Department of Energy

SecretaryErnest Moniz

Deputy SecretaryElizabeth Sherwood-Randall

Defense Nuclear Security

Naval Reactors

Defense Programs

Counter-terrorism

Emergency Operations

Office of Science

VacantPatricia Dehmer (A)

Nuclear Physics

Tim Hallman

Advanced Scientific Computing Research

Steve Binkley Nuclear EnergyPete Lyons

Fossil EnergyChristopher Smith

Energy Efficiency & Renewable EnergyDavid Danielson

Basic Energy Sciences

Harriet Kung

High Energy Physics

James Siegrist

Fusion Energy Sciences

Ed Synakowski

Biological & Environmental

ResearchSharlene Weatherwax

SBIR/STTR

Manny Oliver

Workforce Develop. for Teachers & Scientists

Pat Dehmer

Electricity Delivery& Energy Reliability

Pat Hoffman

Defense Nuclear Nonproliferation

Under Secretary forNuclear Security

Frank G. Klotz

Under Secretaryfor Science & Energy

Franklin Orr

Under Secretaryfor Management &

Performance

David Klaus (A)

Advanced Research Projects Agency – Energy

Ellen Williams

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Basic Energy Sciences

The Scientific Challenges: Synthesize, atom by atom, new forms of

matter with tailored properties, including nano-scale objects with capabilities rivaling those of living things

Direct and control matter and energy flow in materials and chemical assemblies over multiple length and time scales

Explore materials & chemical functionalities and their connections to atomic, molecular, and electronic structures

Explore basic research to achieve transformational discoveries for energy technologies

The Program:Materials sciences & engineering—exploring macroscopic and microscopic material behaviors and their connections to various energy technologiesChemical sciences, geosciences, and energy biosciences—exploring the fundamental aspects of chemical reactivity and energy transduction over wide ranges of scale and complexity and their applications to energy technologiesSupporting: 32 Energy Frontier Research Centers Fuels from Sunlight & Batteries and Energy

Storage Hubs The largest collection of facilities for electron, x-

ray, and neutron scattering in the world

Understanding, predicting, and ultimately controlling matter and energy flow at the electronic, atomic, and molecular levels

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BES Strategic Planning and Program Development

1999 2006 2012

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2002 2004 20102000 2008

BESACBES

http://science.energy.gov/bes/news-and-resources/reports/

2015

EFRCs

Solar Fuels Hub

Early Career Awards Batteries

Hub

NNI HFI

CMS

“Bridging the gaps that separate the hydrogen- and fossil-fuel based economies in cost, performance, and reliability goes far beyond incremental advances in the present state of the art. Rather, fundamental breakthroughs are needed in the understanding and control of chemical and physical processes involved in the production, storage, and use of hydrogen. Of particular importance is the need to understand the atomic and molecular processes that occur at the interface of hydrogen with materials in order to develop new materials suitable for use in a hydrogen economy. New materials are needed for membranes, catalysts, and fuel cell assemblies that perform at much higher levels, at much lower cost, and with much longer lifetimes. Such breakthroughs will require revolutionary, not evolutionary, advances. Discovery of new materials, new chemical processes, and new synthesis techniques that leapfrog technical barriers is required. This kind of progress can be achieved only with highly innovative, basic research.”May 13-15, 2003

BES Research Activities

Core Research (>1,300 projects)Single investigators ($150K/year) and small groups ($500K-$2M/year) engage in fundamental research related to any of the BES core research activities. Investigators propose topics of their choosing.

Energy Frontier Research Centers (32)$2-4 million/year research centers for 4 year award terms; focus on fundamental research described in the Basic Research Needs Workshop reports.

Energy Innovation Hubs (2)Research centers, established in 2010 ($15-25 million/year), engage in basic and applied research, including technology development, on a high-priority topic in energy that is specified in detail in an FOA. Project goals, milestones, and management structure are a significant part of the proposed Hub plan.

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$155M/yr ($100M/yr from BES; $55M/yr from Recovery Act); ~850 senior investigators ~2,000 students, postdoctoral fellows, and technical staff ~115 institutions >260 scientific advisory board members from 13 countries and >40 companies

46 Energy Frontier Research Centers were Awarded in 2009

Lead Institutions

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PUBLICATIONS, PATENTS, … Near 6,000 peer-reviewed publications; >215 pubs in Science and Nature. ~280 U.S. and 180 foreign patent applications; ~100 patent/invention

disclosures, and ~70 licenses

HIGHLIGHTS: 17 PECASE and 15 DOE Early Career Awards EFRC students and staff now work in:

> 300 university faculty and staff positions; > 475 industrial positions; > 200 national labs, government, and non-profit positions

~70 companies have benefited from EFRC research

Technical summaries are here: http://science.energy.gov/bes/efrc/ Accomplishments are here: http://science.energy.gov/~/media/bes/efrc/pdf/efrc/ EFRC-Five-Year-Goals-and-Progress-Summaries-

2012-05.pdf

Energy Frontier Research Centers Outcomes and Impacts2009 - 2014

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Companies that Benefit from EFRC Research

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Energy Innovation Hubs (Hubs)

HISTORY: An initiative of former Secretary Chu, Hubs address research challenges that have been resistant to solution by conventional R&D management structures.

ESTABLISHMENT OF HUBS: Proposed throughout the period FY 2010-FY 2014 for initial 5-year terms with the following characteristics:

a lead institution with strong scientific leadership; a central location; if geographically distributed, state-of-the-art telepresence technology

to enable long distance collaboration; a strong organization and management plan to effect goals.

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Fuels from Sunlight HubJoint Center for Artificial Photosynthesis (JCAP)

Overview: Mission: Develop a solar-fuels generator to produce fuel from the

sun 10x more efficiently than crops Launched in Sept. 2010; the 5-year award will end in Sept. 2015 Led by Caltech with LBNL as primary partner; additional partners

are SLAC, Stanford, UC Berkeley, UC San Diego, UC Irvine 2010 - 2015: Development of prototypes capable of efficiently

producing hydrogen via photocatalytic water splitting 2015: Renewal to focus on CO2 reduction discovery science

Goals and Legacies: Library of fundamental knowledge Prototype solar-fuels generator Science and critical expertise for a solar fuels industryPhotoelectrochemical Solar-Fuel Generator

Research Accomplishments: Discovered method to protect light-absorbing

semiconductors (e.g. Si, GaAs) from corrosion in basic aqueous solutions while still maintaining excellent electrical charge conduction

Developed novel high throughput capabilities to prepare and screen light absorbers and electrocatalysts

Established benchmarking capabilities to compare large quantities of catalysts and light absorbers

Fabricated and tested integrated artificial photosynthetic prototypes with optimized properties

Developed new multi-physics modeling tools for analysis of solar-fuels prototypes and processes

Renewal Planning: Renewal project would restructure R&D to

focus primarily on discovery science related to CO2 reduction for efficient solar-driven production of carbon-based fuels

Annual funding of up to $15M for a maximum of 5 years reflects reduced project scope De-emphasis of discovery efforts targeted solely

towards hydrogen production Development of integrated prototypes mainly to test

the capability of new materials, concepts, and/or components

Renewal decision is expected in April 2015.

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FY 2015 - 2016 Milestones: For the “electrolyte genome,” calculate data for >10,000 molecular

systems. Complete techno-economic modeling for electrolyte systems identified by

the electrolyte genome, that have the potential to meet the “5-5-5” goalsResearch Accomplishments: Rational design of high-performance Li2S cathodes; Discovery that incorporation of percolating networks of nanoscale

conductors improves charge transfer kinetics in liquid electrodes; Techno-economic modeling of alternate designs for lithium-air batteries;

Fabrication/testing of the first research prototype Mg-ion battery to establish baseline capability.

Batteries and Energy Storage HubJoint Center for Energy Storage Research (JCESR)

Overview: Mission: Discovery Science to enable next generation batteries—

beyond lithium ion—and energy storage for transportation and the grid Launched in December 2012; Led by George Crabtree (ANL) with

national laboratory, university and industrial partners: LBNL, SNL, SLAC, PNNL,UI-UC, NWU, UCh, UI-C, UMich, Dow, AMAT, JCI, CET.

Goals and Legacies: 5x Energy Density, 1/5 Cost, Within 5 years Library of fundamental knowledge Research prototype batteries for grid and transportation New paradigm for battery development

Bench-top prototype flow battery

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BES Scientific User Facilities

http://www.science.doe.gov/bes/suf/user-facilities

Neutron Sources High Flux Isotope Reactor (ORNL) Spallation Neutron Source (ORNL

Nanoscale Science Research Centers – Center for Functional Nanomaterials (BNL) – Center for Integrated Nanotechnologies (SNL & LANL) – Center for Nanophase Materials Sciences (ORNL)– Center for Nanoscale Materials (ANL)– Molecular Foundry (LBNL)

Light Sources–Advanced Light Source (LBNL)–Advanced Photon Source (ANL)–Linac Coherent Light Source (SLAC)–National Synchrotron Light Source-II (BNL)–Stanford Synchrotron Radiation Laboratory (SLAC)

Available to all researchers at no cost for non-proprietary research, regardless of affiliation, nationality, or source of research support

Access based on external peer merit review of brief proposalsCoordinated access to co-located facilities to accelerate

research cyclesCollaboration with facility scientists an optional potential

benefit Instrument and technique workshops offered periodicallyA variety of on-line, on-site, and hands-on training availableProprietary research may be performed at full-cost recovery

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Num

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CFN CNM CINT

MF CNMS ShaRE

NCEM EMC Lujan

HFIR SNS IPNS

HFBR LCLS APS

ALS SSRL NSLS

More than 300 companies from various sectors of the manufacturing, chemical, and pharmaceutical industries conducted research at BES scientific user facilities. Over 30 companies were Fortune 500 companies.

BES User Facilities Hosted Over 16,000 Users in FY 2014

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Industrial R&D at BES Light Source Facilities

From Protein Structures to

Drugs

Developing potential life saving drugs by

examining the protein structural information, for

example, important methylation

enzymes that play important roles in

cell signaling

Lithium Battery

Conducting in situ x-ray diffraction

studies at synchrotron light sources to tailor

crystal structure of high voltage spinel cathode materials with high capacity and long cycle life

Sodium Metal Halide Battery

Understanding the distribution of

reaction products within the battery to

improve the performance using high energy x-ray

diffraction

Solar Shingle

Investigating the process, structure,

and property relationships in CuInGaSe (the

active material in the first “solar shingles”)

with x-ray techniques at

synchrotron light sources

Fuel Cell

Using x-ray absorption

spectroscopy to understand the influences of

neighboring oxides on platinum surfaces

to obtain vital information on the oxygen reduction

reactions in fuel cells

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Large-scale Commercial

BatteriesNeutron diffraction

allowed the study of the structural evolution

of large-format commercial batteries under electrochemical cycling to understand failure mechanisms.

Diesel Fuel FiltersNeutron imaging looks at particulate filters for diesel engines in an

effort to improve their performance and fuel

efficiency. The technique allows the soot deposition in the filter to be observed

directly as in the picture below.

Polymer Nanocomposites

Researchers are using the unique capabilities of neutron scattering to

understand the formation, structure, and dynamics of new

nanocompositesconsisting of complex mixtures of polymers, solvents and inorganic

components.

Industrial R&D at BES Neutron Scattering Facilities

Fluid Flow in Heat Exchange InjectorsThe unique sensitivity of neutron imaging for light elements has permitted researchers to observe two-phase fluid flow in heat exchanger injectors for CO2 refrigerants that promise to reduce global warming without added energy cost.

Barnett Shale Deposits

Small Angle Neutron Scattering can examine

the size and connectivity of pores in gas-producing shales

leading to the development of models

of the shale pore accessibility and

predicting the value of a shale deposit for

producing natural gas.

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Industry R&D at BES Nano Science Research Centers

High Performance

Fuel CellsUnderstanding

limitations to new Nanostructured Thin Film catalyst activity

to improvePerformance and durability of fuel

cells

UltradenseMemories

Expertise in polymer nanostructure self-

assembly and electron microscopy

can be applied to Terabit/cm2 scale

magnetic memories for computing and

imaging

Disease Therapeutics

Groundbreaking nanoscience highly sensitive technique

for detecting misfolded proteins could help pinpoint Alzheimer’s in its early stages and

enable researchers to discover new

disease therapies.

Drug Discovery

Developed a new cryogenic electron tomography (cryo-EM) technique to

probe new mechanisms such as the transfer of cholesterol ester

proteins for pharmaceuticals

development

Advanced Microprocessors

Unique hard x-ray Nanoprobe enables

nondestructive measure of in-situ

strain distributions in silicon-on-insulator (SOI)-based CMOS

for sub 75 nm microprocessor

technology.

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National Synchrotron Light Source-II Successfully completed ahead of schedule and within budget

The project has delivered: A highly optimized electron storage ring with

exceptional x-ray brightness and beam stability

Six advanced instruments, optics and detectors that capitalize on these capabilities

Design goals: 1 nm spatial resolution 0.1 meV energy resolution Single atom sensitivity

First light on October 23, 2014 All project scope and Key Performance

Parameters completed – Dec 2014 Office of Project Assessment Review Feb. 10-

11, 2015, recommending CD-4 approval

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NSLS-II First Light at CSX Beamline Oct 23, 2014

First Diffraction Data First Spectroscopy Scan

Aug 2005 CD-0, Approve Mission Need Jul 2007 CD-1, Approve Alternative Selection & Cost Range Jan 2008 CD-2, Approve Performance Baseline Jan 2009 CD-3, Approve Start of Construction Dec 2014 Project Early Completion Feb 2015 S-1 Dedication of NSLS-II Mar 2015 CD-4, Approve Start of Operations

Increased funding for additional Energy Frontier Research Centers (EFRCs) (Δ = +$10,000K) Increased funding for computational materials sciences research to expand technical breadth

of code development for design of functional materials (Δ = +$4,000K) New funding for mid-scale instrumentation for ultrafast electron scattering (Δ = +$5,000K) Energy Innovation Hubs:

Joint Center for Energy Storage Research (JCESR) will be in its 4th year. (FY 15 = $24,175K; FY 2016 = $24,137K)

Joint Center for Artificial Photosynthesis (JCAP) is under review for renewal starting in September 2015. (FY 2015 = $15,000K; FY 2016 = $15,000K)

National Synchrotron Light Source-II (NSLS-II) begins its 1st full year of operations. Linac Coherent Light Source-II (LCLS-II) construction continues. BES user facilities operate at near optimum levels (~99% of optimal). Two major items of equipment: NSLS-II Experimental Tools (NEXT) and Advanced Photon

Source Upgrade (APS-U) are underway.

FY 2016 BES Budget RequestUnderstanding, predicting, and controlling matter and energy at the electronic, atomic, and molecular levels

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FY 2009 46 EFRCs were launched $777M for 5 years, $100M/year base + $277M ARRA

FY 2014 Recompetition Results $100M/year base 32 EFRCs in 32 States + Washington D.C.

(22 renewals+ 10 new) Each $2-4M/yr for up to 4 years Led by 23 Universities, 8 DOE Labs, and 1 non-profit ~525 senior investigators and ~900 students,

postdoctoral fellows, and technical staff at ~100 institutions

FY 2015 – FY 2016 Review and Management Plan Management review of new centers in FY 2015. Full mid-term progress review for all centers in FY 2016, with funding for final two years contingent upon

review outcome.

FY 2016 Funding and New Solicitation Funding for EFRCs increases $10,000K (FY 2015 = $100,000K; FY 2016 = $110,000K). Call for new EFRC proposals with topical areas that complement current portfolio and that are informed by new

community workshops. The EFRC program will transition to a biennial solicitation cycle starting in FY 2016.

Energy Frontier Research Centers, 2009 - present

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Funding FY 2015 included $8M for new awards. FOA

announced in January 2015 for proposals for 4-year research projects to be funded at $2-4M per year.

FY 2016 Request of $12M will continue support for the 2015 awards and will fund additional awards to broaden the technical scope of the research.

Why computational materials sciences? The U.S. trails competitors in computational codes for materials discovery and engineering

At NERSC, the most used code is VASP, an commercial Austrian atomic scale materials modeling code requiring purchase of license.

(Quantum) Espresso, a popular materials modeling code, was developed by Italy.

Top codes for other fields used at NERSC were developed in the U.S. and are all free, community codes.

Increase for Computational Materials Sciences

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2013 Top Application Codes at NERSC

Climate

QCD Physics

QCD Physics

Plasma Physics

Molecular Dynamics

Biophysics

Atomic Scale MaterialsModeling

Atomic Scale Materials Modeling

Atomic Scale Materials Modeling

Basic and Applied Research Coordination

Many activities facilitate cooperation and coordination between BES and the technology programs – Joint efforts in strategic planning (e.g., BRN workshops, BES

participation in ARPA-E and FCT workshops)– Solicitation development – Reciprocal staff participation in proposal review activities – Joint program contractors meetings– Joint SBIR topics– Participation by BES researchers at the Annual Merit Review– “Tech Teams” formed across DOE

Co-funding and co-siting of research by BES and DOE technology programs at DOE labs or universities, has proven to be a viable approach to facilitate close integration of basic and applied research through sharing of resources, expertise, and knowledge of research breakthroughs and program needs.

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Basic research for fundamental new understanding on materials or systems that may revolutionize or transform today’s energy technologies

Basic research for fundamental new understanding, usually with the goal of addressing scientific showstoppers on real-world applications in the energy technologies

Research with the goal of meeting technical milestones, with emphasis on the development, performance, cost reduction, and durability of materials and components or on efficient processes

Scale-up research Small-scale and at-

scale demonstration Cost reduction Manufacturing R&D Deployment

support, leading to market adoption High cost-sharing

with industry partners

Basic research to address fundamental limitations of current theories and descriptions of matter in the energy range important to everyday life –typically energies up to those required to break chemical bonds.

Goal: new knowledge / understandingFocus: phenomenaMetric: knowledge generation

Goal: practical targetsFocus: performanceMetric: milestone achievement

TechnologyMaturation& Deployment

AppliedResearch

Continuum of Research, Development, and Deployment

DiscoveryResearch

Use-InspiredBasic Research

Proof of new, higher-risk concepts Prototyping of new

technology concepts Explore feasibility of

scale-up of demonstrated technology concepts in a “quick-hit” fashion.

Office of Science Applied Programs

* ARPA-E: targets technology gaps, high-risk concepts, aggressive delivery times

ARPA-E*

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Industrial CollaborationToward Deployment

BESBasic Science

EERE Fuel Cell OfficeApplied Research

Advanced Fuel Cell Electrocatalysts

Principles and methods for monolayer electrocatalysis.

In-situ electrochemical studies of structure and catalytic activity of single atomic layers

Core-shell electrocatalysts >100 publications 2001-14

>8000 citations

Core-shell electrocatalysts developed for high activity and

durability with ultralow Pt mass.

Performance and durability in subsystem membrane electrode assemblies, licensing, manufacture methods

Discover and develop high activity monolayer platinum catalysts.

Developed syntheses for nanoscale core-shell catalysts with monolayer control.

R&D 100Award

Licensed to NECC, manufacturingscale-up.

Excellent electrolyzer performance, >10x

reduced Pt mass with Proton OnSite.

2nm2nm

Metal alloys to improve

durability

Enhanced Pt-mass weighted activity 10x. Scale-up synthesis led to membrane electrode assemblies with good performance.

Excellent fuel cell durability 200K cycles with Toyota

High performance, low Pt electrocatalysts ready for applications in fuel cell vehicles

and hydrogen generation.

Manufacturing/CommercializationBES Basic Science FE Sponsored

Applied R&D

High Performance H2 Separation Membranes

Discovered new polymers with high CO2 permeability & high CO2/H2

selectivity

Materials manufactured into membrane modules and properties validated on

syngas in laboratory and at NCCC

Commercial sales of CO2/H2separation systems and H2S removal from natural gas.

20 ton/day CO2 capture system installed and operated at NCCC.

Materials promising for syngas purification, carbon capture, and

natural gas separation

Commercial scale membrane modules and systems engineered & manufactured

in the USA227 kg/h syngas membrane unitScaleup from lab samples to commercial

scale module

Validation of membrane module separation properties at NCCC

Lin, Van Wagner, Freeman, Toy, Gupta. Science 311, 639 (2006).

Lin, et al., J. Membrane Sci. 457, 149 (2014).

Nanoframes with 3D Electrocatalytic Surfaces

Multimetallic nanoframes with 3D surfaces:Structural evolution of nanoparticles from: (A) polyhedra, (B) intermediates, (C) nanoframes and (D) nanoframeswith multilayered Pt-Skin structure; (E) elemental mapping and (F) superior electrochemical activities for ORR and HER

Work was performed at Lawrence Berkeley and Argonne National LaboratoriesScience 343(2014) 1339-1343

Scientific AchievementNanoframe architecture with controlled surface structure, compositional profile and surfaces with three dimensional molecular accessibility

Significance and ImpactSuperior electrocatalytic properties of highly crystalline multimetallic nanoscale materials

Research DetailsStructural evolution from PtNi3 solid bimetallic

polyhedra to Pt3Ni hollow nanoframes

Surface is tuned to form desired Pt-Skin structure

Superior catalytic activities for the oxygen reduction and hydrogen evolution reactions have been achieved for highly crystalline multimetallicnanoframes

Collaborative effort between Lawrence Berkeley National Laboratory and Argonne National Laboratory

NOW SUPPORTED BY THE FCTO

E F

Proton Transport Mechanism and the Effect of Polymer Morphology in Proton Exchange Membranes

Scientific AchievementA large increase in proton conductance is predicted if hydrated excess protons can move into the water-rich regions from being trapped near the polymer sulfonate side chains.

Significance and ImpactDifferent polymer morphologies were also found to exhibitdifferent proton transport behavior as a function of hydrationat the mesoscale.1

Research Involved Using novel, large scale reactive MD simulations2 it was

quantitatively shown that hydrated excess proton diffusion at the hydrophilic pore center can be much faster than near the sulfonate side chains (see figure at upper right). However, the hydrated protons reside preferentially near the

sulfonate side chains due to electrostatic interactions.Mesoscopic simulations1 for the polymer morphologies (lower right)

were parameterized using the MD simulations. Due to its tortuosity, the proton conductivity of the cluster morphology

was found to be significantly lower than for lamellar and cylinder morphologies. A morphological transition upon hydration was also predicted (far right panel ).

(1) Liu, S.; Savage, J.; Voth, G. A., J. Phys. Chem. C 2015, 119, 1753-1762(2) Savage, J.; Tse, Y.-L. S; Voth, G. A., J. Phys. Chem. C 2015, 118, 17436–17445

The red line is the hydrated proton diffusion constant at different positions from the center of the lamellar channel (z = 0 Å) to the region of sulfonate groups on the polymer interface (z = 6 Å). The excess proton probability is also shown.

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Leaky TiO2-stabilized Photoanodes for Efficient Production of Hydrogen and Other Solar Fuels

Scientific AchievementA new method was devised that protects common semiconductors from corrosion in basic aqueous solutions while still maintaining excellent electrical charge conduction

Hu, S., et. al, Science, 344, 1005-1009 (2014). DOI: 10.1126/science.1251428

Photoanode stabilized against corrosion in an aqueous KOH electrolyte by a thick, electronically defective layer of unannealed TiO2 produced by atomic layer deposition.

Significance and ImpactEfficient light-absorbing semiconductors that corrode when unprotected can now be used as photoanodesin a solar fuels generator for hydrogen production

Research DetailsScientists are trying to develop solar-driven generators to split

water, yielding hydrogen and other fuels.Common semiconductors that are efficient light absorbers

often corrode in basic aqueous solutions used for the device.Atomic layer deposition was used to coat semiconductors with

an electronically defective ~100 nm layer of unannealed TiO2,protecting the conductor from corrosion In conjunction with islands of nickel oxide electrocatalysts,

protected silicon seminconductors continuously and stably oxidized water for over 100 hours at photocurrents of >30 mA cm-2 under 1-sun illumination

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Light-Driven Hydrogen Production via Photosystem I and a Nickel Catalyst

Scientific AchievementFirst example of hydrogen formation via a biohybrid consisting of a synthetic molecular nickel (Ni) catalyst and cyanobacterial Photosystem I (PSI) reaction center in completely aqueous conditions and at near-neutral pH.

Significance and ImpactThis strategy could enable photocatalytic hydrogen production using earth-abundant materials by linking synthetic designs with natural reaction center photochemistry.

Research DetailsA new strategy was developed using protein-directed delivery of

a Ni molecular catalyst to the reducing side of PSI for light-driven catalysis This self-assembled PSI/Ni hybrid generated hydrogen at a rate

2 orders of magnitude greater than that reported for photosensitizer/Ni systems. Photocatalysis was observed at pH 6.3 in completely aqueous

conditions. Silver et. al, J. Am. Chem. Soc., 2013, 135(36), pp 13246–13249 DOI: 10.1021/ja405277g

Photocatalytic model of H2 production from a PSI-Ni hybrid complex via the transfer of two successive photogenerated electrons from PSI to a bound Ni molecular catalyst. The exact position of the Ni catalyst on the acceptor end of PSI is not known

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Scientific AchievementStructure-property relationships and top materials were predicted for hydrogen storage in metal-organic frameworks (MOFs) by computational screening of >18,000 MOF structures.

Significance and ImpactTradeoffs are revealed between gravimetric storage and volumetric storage. Results show that it may be difficult to meet both targets simultaneously.

Research DetailsA library of MOFs having a diverse range of pore

sizes, surface areas, etc. were generatedcomputationally.Magnesium alkoxide functional groups were added to

the MOFs. Previous work had shown that Mgalkoxides provide near-optimum enthalpies ofadsorption – high enough to adsorb hydrogen at highpressure, but low enough to release the hydrogen forutilization.Monte Carlo simulations were used to predict

deliverable hydrogen capacity.

Computational Screening of Metal-Organic Frameworks for Hydrogen Storage

Y.J. Colón, D. Fairen-Jimenez, C.E. Wilmer, R.Q. Snurr, “High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature,” J. Phys. Chem. C 118, 5383−5389 (2014).

Work was performed at Northwestern University

Gravimetric vs. volumetric hydrogen storage are plotted for deliverable capacities at 243 K for a filling pressure of 100 bar and a delivery pressure of 2 bar. The colors represent the density of Mg alkoxide functional groups in the structures.

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BES Brochure– 11”x17” brochure describing BES-supported

research, tools, and facilities– Examples illustrate BES investments in:

• research ranging from discovery science to science for energy technologies, and

• tools including laboratory equipment, theory and experiment, and large user facilities.

BES Research Summaries– Report describing over 1200 BES-supported

research projects in FY 2014– Each entry includes the title, senior investigators,

number of students and postdocs, institutions, funding level, program scope, and FY 2014 highlights.

BES Communications

http://science.energy.gov/bes/research/ 30